Titanium α-ω phase transformation pathway and a predicted metastable structure

Zarkevich, Nickolai A.; Johnson, Duane D.

doi:10.1103/PhysRevB.93.020104

Title: Titanium α-ω phase transformation pathway and a predicted metastable structure

Abstract

A titanium is a highly utilized metal for structural lightweighting and its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Using a proper solid-state nudged elastic band method employing two climbing images combined with density functional theory DFT + U methods for accurate energetics, we detail the pressure-induced α (ductile) to ω (brittle) transformation at the coexistence pressure. We also find two transition states along the minimal-enthalpy path and discover a metastable body-centered orthorhombic structure, with stable phonons, a lower density than the end-point phases, and decreasing stability with increasing pressure.

Authors:

Zarkevich, Nickolai A. ^[1]; Johnson, Duane D. ^[1]

Ames Lab., Ames, IA (United States)

Publication Date:: Fri Jan 15 00:00:00 EST 2016

Research Org.:: Ames Lab., Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1235242

Alternate Identifier(s):: OSTI ID: 1235633

Report Number(s):: IS-J 8867
Journal ID: ISSN 2469-9950; TRN: US1600739

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 93; Journal Issue: 02; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Citation Formats


                    Zarkevich, Nickolai A., and Johnson, Duane D. Titanium α-ω phase transformation pathway and a predicted metastable structure.  United States: N. p., 2016. 
Web.  doi:10.1103/PhysRevB.93.020104.

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                    Zarkevich, Nickolai A., & Johnson, Duane D. Titanium α-ω phase transformation pathway and a predicted metastable structure.  United States.  https://doi.org/10.1103/PhysRevB.93.020104

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                    Zarkevich, Nickolai A., and Johnson, Duane D. Fri .  
"Titanium α-ω phase transformation pathway and a predicted metastable structure".  United States.  https://doi.org/10.1103/PhysRevB.93.020104.  https://www.osti.gov/servlets/purl/1235242.

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@article{osti_1235242,

  title        = {Titanium α-ω phase transformation pathway and a predicted metastable structure},

  author       = {Zarkevich, Nickolai A. and Johnson, Duane D.},

  abstractNote = {A titanium is a highly utilized metal for structural lightweighting and its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Using a proper solid-state nudged elastic band method employing two climbing images combined with density functional theory DFT + U methods for accurate energetics, we detail the pressure-induced α (ductile) to ω (brittle) transformation at the coexistence pressure. We also find two transition states along the minimal-enthalpy path and discover a metastable body-centered orthorhombic structure, with stable phonons, a lower density than the end-point phases, and decreasing stability with increasing pressure.},

  doi          = {10.1103/PhysRevB.93.020104},

  journal      = {Physical Review B},

  number       = 02,

  volume       = 93,

  place        = {United States},

  year         = {Fri Jan 15 00:00:00 EST 2016},

  month        = {Fri Jan 15 00:00:00 EST 2016}

}

Copy to clipboard

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Works referencing / citing this record:

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journal, February 2019

Wang, H.; Dmowski, W.; Wang, Z.
Applied Physics Letters, Vol. 114, Issue 6
DOI: 10.1063/1.5087721

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Similar Records

Title: Titanium α-ω phase transformation pathway and a predicted metastable structure

Abstract

Citation Formats

The orientation relationship between the α- and ω-phases of titanium and zirconium journal, September 1973

Orientation relationship between α-phase and high-pressure ω-phase of pure group IV transition metals journal, March 2015

Compressibility of 22 elemental solids to 45 KB journal, January 1972

Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes journal, January 2015

Erratum: Donor transition energy in GaAs superlattices in a magnetic field along the growth axis journal, August 1993

Projector augmented-wave method journal, December 1994

Pressure-induced transition in titanium metal a systematic study of the effects of uniaxial stress journal, January 2005

Shape-Memory Transformations of NiTi: Minimum-Energy Pathways between Austenite, Martensites, and Kinetically Limited Intermediate States journal, December 2014

Structural database for reducing cost in materials design and complexity of multiscale computations journal, January 2006

Crystal Structures of Titanium, Zirconium, and Hafnium at High Pressures journal, April 1963

An X-ray examination of the to phase in TiV, TiMo and TiCr alloys journal, July 1958

Stable atomic structure of NiTi austenite journal, August 2014

Novel γ -Phase of Titanium Metal at Megabar Pressures journal, April 2001

First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen journal, September 2000

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce journal, June 2011

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal, October 2011

First-principles LDA + U and GGA + U study of cerium oxides: Dependence on the effective U parameter journal, January 2007

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal, September 1992

PHON: A program to calculate phonons using the small displacement method journal, December 2009

Shock-induced α–ω transition in titanium journal, September 2001

Ab initiomolecular dynamics for liquid metals journal, January 1993

Impurity effects and reaction kinetics of the pressure-induced α → ω transformation in Ti journal, January 1977

Solid-Solid Transitions in Titanium and Zirconium at High Pressures journal, July 1963

Phase transformations in the Ti-V system under high pressure up to 25 GPa journal, March 1981

Ab initio evaluation of Coulomb and exchange parameters for DFT + U calculations journal, October 2007

Crystallography and a model of the α → ω phase transformation in zirconium journal, April 1981

Experimental constraints on the phase diagram of titanium metal journal, October 2008

Impurities block the α to ω martensitic transformation in titanium journal, January 2005

Coexistence pressure for a martensitic transformation from theory and experiment: Revisiting the bcc-hcp transition of iron under pressure journal, May 2015

A generalized solid-state nudged elastic band method journal, February 2012

New δ (Distorted-bcc) Titanium to 220 GPa journal, December 2001

Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction journal, April 2020

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

Lead palladium titanate: A room temperature nanoscale multiferroic thin film journal, February 2020

Novel gamma-Phase of Titanium Metal at Megabar Pressures text, January 2001

Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes text, January 2014

Transformation pathway from alpha to omega and texture evolution in Zr via high-pressure torsion journal, February 2019

The orientation relationship between the α- and ω-phases of titanium and zirconium
journal, September 1973

Orientation relationship between α-phase and high-pressure ω-phase of pure group IV transition metals
journal, March 2015

Compressibility of 22 elemental solids to 45 KB
journal, January 1972

Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes
journal, January 2015

Erratum: Donor transition energy in GaAs superlattices in a magnetic field along the growth axis
journal, August 1993

Projector augmented-wave method
journal, December 1994

Pressure-induced transition in titanium metal a systematic study of the effects of uniaxial stress
journal, January 2005

Shape-Memory Transformations of NiTi: Minimum-Energy Pathways between Austenite, Martensites, and Kinetically Limited Intermediate States
journal, December 2014

Structural database for reducing cost in materials design and complexity of multiscale computations
journal, January 2006

Crystal Structures of Titanium, Zirconium, and Hafnium at High Pressures
journal, April 1963

An X-ray examination of the to phase in TiV, TiMo and TiCr alloys
journal, July 1958

Stable atomic structure of NiTi austenite
journal, August 2014

Novel $γ$ -Phase of Titanium Metal at Megabar Pressures
journal, April 2001

First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen
journal, September 2000

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce
journal, June 2011

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

First-principles $LDA + U$ and $GGA + U$ study of cerium oxides: Dependence on the effective U parameter
journal, January 2007

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

PHON: A program to calculate phonons using the small displacement method
journal, December 2009

Shock-induced α–ω transition in titanium
journal, September 2001

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Impurity effects and reaction kinetics of the pressure-induced α → ω transformation in Ti
journal, January 1977

Solid-Solid Transitions in Titanium and Zirconium at High Pressures
journal, July 1963

Phase transformations in the Ti-V system under high pressure up to 25 GPa
journal, March 1981

Ab initio evaluation of Coulomb and exchange parameters for $DFT + U$ calculations
journal, October 2007

Crystallography and a model of the α → ω phase transformation in zirconium
journal, April 1981

Experimental constraints on the phase diagram of titanium metal
journal, October 2008

Impurities block the α to ω martensitic transformation in titanium
journal, January 2005

Coexistence pressure for a martensitic transformation from theory and experiment: Revisiting the bcc-hcp transition of iron under pressure
journal, May 2015

A generalized solid-state nudged elastic band method
journal, February 2012

New $δ$ (Distorted-bcc) Titanium to 220 GPa
journal, December 2001

Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
journal, April 2020

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Lead palladium titanate: A room temperature nanoscale multiferroic thin film
journal, February 2020

Novel gamma-Phase of Titanium Metal at Megabar Pressures
text, January 2001

Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes
text, January 2014

Transformation pathway from alpha to omega and texture evolution in Zr via high-pressure torsion
journal, February 2019